GENERAL INFO

Title: 000296156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1258.57607287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7308 -5.4812 2.7309 6.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4998 -105.1897 -94.9892 -3.6907 -0.9388 4.4710

JOB |

Energies

Energy Value Units
SCF Done: -1258.57610617 Eh
Zero-point correction 0.262930 Eh
Thermal correction to Energy 0.278612 Eh
Thermal correction to Enthalpy 0.279556 Eh
Thermal correction to Gibbs Free Energy 0.218584 Eh
Sum of electronic and zero-point Energies -1258.313177 Eh
Sum of electronic and thermal Energies -1258.297494 Eh
Sum of electronic and thermal Enthalpies -1258.296550 Eh
Sum of electronic and thermal Free Energies -1258.357523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6626 -5.6488 -2.4143 6.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1944 -103.9662 -95.3567 3.3175 0.7888 -3.5423

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